![N-[2-[(2R)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE](/api/spectrum/7GTUVW1fHj0/structure.png?h=300&w=458 "N-[2-[(2R)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE")
| SpectraBase Compound ID | COkqNDXV71r |
|---|---|
| InChI | InChI=1S/C34H43N7O4.ClH/c35-18-10-17-28(33(44)37-20-26-13-6-2-7-14-26)39-32(43)24-41-23-31(42)36-22-30(41)29(19-25-11-4-1-5-12-25)40-34(45)38-21-27-15-8-3-9-16-27;/h1-9,11-16,28-30H,10,17-24,35H2,(H,36,42)(H,37,44)(H,39,43)(H2,38,40,45);1H/t28?,29-,30+;/m0./s1 |
| InChIKey | FMEGOKRPRDXORH-KSEPNMNTSA-N |
| Mol Weight | 650.2 g/mol |
| Molecular Formula | C34H44ClN7O4 |
| Exact Mass | 649.314331 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7GTUVW1fHj0 |
|---|---|
| Name | N-[2-[(2R)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE |
| Compound Number | 12A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C34H44ClN7O4 |
| InChI | InChI=1S/C34H43N7O4.ClH/c35-18-10-17-28(33(44)37-20-26-13-6-2-7-14-26)39-32(43)24-41-23-31(42)36-22-30(41)29(19-25-11-4-1-5-12-25)40-34(45)38-21-27-15-8-3-9-16-27;/h1-9,11-16,28-30H,10,17-24,35H2,(H,36,42)(H,37,44)(H,39,43)(H2,38,40,45);1H/t28?,29-,30+;/m0./s1 |
| InChIKey | FMEGOKRPRDXORH-KSEPNMNTSA-N |
| Literature Reference Author | A.M.VALDIVIELSO,M.T.GARCIA-LOPEZ,M.GUTIERREZ-RODRIGUEZ,R.HER RANZ |
| Literature Reference Citation | MOLECULES,19,4814(2014) |
| Literature Reference DOI | 10.3390/molecules19044814 |
| Molecular Weight | 650.221 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT14770 |